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Computational chemistry: applications and new technologies/ edted by Ponnadurai Ramasami.

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dc.contributor.author Abdulsalami Ibrahim Olasegun
dc.contributor.author Adelani Alabi Kazeem
dc.contributor.author Adeoye Moriam Dasola
dc.contributor.author Aderinto Shukurat Modupe
dc.contributor.author Adigun Rasheed Adewale
dc.contributor.author Adigun Temidayo Olamide
dc.contributor.author Akintemi Eric O.,
dc.contributor.author Alakanse Oluwaseun Suleiman
dc.contributor.author Ambrose George Oche
dc.contributor.author Bekono Boris D.,
dc.contributor.author Bello Isa Adewale
dc.contributor.author Bhagwat Archana
dc.contributor.author Bhalekar Sulochana
dc.contributor.author Bilonda Mireille K.,
dc.contributor.author Eni Donatus B.,
dc.contributor.author Govender Penny P.,
dc.contributor.author Igunnu Adedoyin
dc.contributor.author Isanbor Chukwuemeka
dc.contributor.author Junaid Idris O.,
dc.contributor.author Kuznetsov Aleksey E.,
dc.contributor.author Mammino Liliana
dc.contributor.author Megnassan Eugène
dc.contributor.author Ntie-Kang Fidele
dc.contributor.author Oche Ambrose George
dc.contributor.author Olagboye Sulaimon
dc.contributor.author Olasegun Abdulsalami Ibrahim
dc.contributor.author Oloba-Whenu Oluwakemi A.,
dc.contributor.author Oluwasegun Bamidele Joshua
dc.contributor.author Opoku Francis
dc.contributor.author Owono Luc C. O.,
dc.contributor.author Parlak Cemal
dc.contributor.author Ramasami Ponnadurai
dc.contributor.author Rhyman Lydia
dc.contributor.author Sekar Nagaiyan
dc.contributor.author Semire Banjo
dc.contributor.author Shinde Suvidha
dc.contributor.author Sona Alfred N.,
dc.contributor.author Sümeyra Atan Berna
dc.contributor.author Tolufashe Gideon F.,
dc.contributor.author Yusuf Tunde L.,
dc.date.accessioned 2024-01-29T23:11:58Z
dc.date.available 2024-01-29T23:11:58Z
dc.date.issued 2021
dc.identifier.citation Computational chemistry: applications and new technologies - 1 online resource (xiv, 260 pages) : - URL: https://libweb.kpfu.ru/ebsco/pdf/2999438.pdf
dc.identifier.isbn 3110682044
dc.identifier.isbn 9783110682199
dc.identifier.isbn 3110682192
dc.identifier.isbn 9783110682045
dc.identifier.uri https://dspace.kpfu.ru/xmlui/handle/net/181889
dc.description Includes bibliographical references and index.
dc.description.abstract Computational Chemistry serves as a complement to experimental chemistry where the tools are limited. Using computational programs to solve advanced problems is widely used in the design and analysis of for example new molecules, surfaces, drugs and materials. This book will present novel innovations in the field, with real-life examples of where computational technologies serves as an indispensible tool.
dc.description.tableofcontents Corresponding authors -- 1. Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations -- 2. Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering -- 3. Fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor - complete density functional theory (DFT), TDDFT and nonlinear optical study -- 4. Comparative studies of excited state intramolecular proton transfer (ESIPT) and azohydrazone tautomerism in naphthalene-based fluorescent acid azo dyes by computational study -- 5. Theoretical examination of efficiency of anthocyanidins as sensitizers in dye-sensitized solar cells -- 6. Selection of oxypeucedanin as a potential antagonist from molecular docking analysis of HSP90 -- 7. Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR andmolecular docking in the treatment of type 2 diabetes -- 8. Review of research of nanocomposites based on graphene quantum dots -- 9. A computational study of the SNAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3, 5-dinitropyridine with piperidine -- 10. Synthesis, characterization and computational studies of 1,3-bis[(E)-furan-2-yl)methylene]urea and 1,3-bis[(E)-furan-2-yl)methylene]thiourea -- 11. Computational studies of biologically active alkaloids of plant origin: an overview -- 12. Investigating the biological actions of some Schiff bases using density functional theory study -- 13. Molecular mechanics approaches for rational drug design: forcefields and solvation models -- Index.
dc.language English
dc.language.iso en
dc.subject.other Chemistry -- Data processing.
dc.subject.other Computational chemistry.
dc.subject.other Chemoinformatik.
dc.subject.other Theoretische Chemie.
dc.subject.other Theoretische Physik.
dc.subject.other SCIENCE / Chemistry / Computational & Molecular Modeling.
dc.subject.other Chemistry -- Data processing.
dc.subject.other Computational chemistry.
dc.subject.other Electronic books.
dc.title Computational chemistry: applications and new technologies/ edted by Ponnadurai Ramasami.
dc.type Book
dc.description.pages 1 online resource (xiv, 260 pages) :
dc.collection Электронно-библиотечные системы
dc.source.id EN05CEBSCO05C3731


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